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GPCR

NameAdenosine receptor A1
SpeciesRattus norvegicus (Rat)
GeneAdora1
SynonymA1 receptor
A1-AR
A1R
adenosine receptor A1
RDC7
DiseaseN/A for non-human GPCRs
Length326
Amino acid sequenceMPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
UniProtP25099
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL318
IUPHAR18
DrugBankN/A

Ligand

Name2-(1-hexynyl)adenosine
Molecular formulaC16H21N5O4
IUPAC name(2R,3R,4S,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight347.375
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP1.3
SynonymsSCHEMBL5359016
AHJRSKVOELIMOX-RVXWVPLUSA-N
(2R,3R,4S,5R)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CHEMBL319387
BDBM50119168
[ Show all ]
Inchi KeyAHJRSKVOELIMOX-RVXWVPLUSA-N
Inchi IDInChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
PubChem CID10020580
ChEMBLCHEMBL319387
IUPHARN/A
BindingDB50119168
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Displacement63.7 %PMID11784146ChEMBL
EC50<1.0 nMPMID8863798BindingDB,ChEMBL
IC502300.0 nMPMID1619615BindingDB,ChEMBL
Ki12.5 nMPMID1619615ChEMBL
Ki13.0 nMPMID1619615BindingDB
Ki15.9 nMPMID1619615ChEMBL
Ki16.0 nMPMID1619615BindingDB
Ki98.0 nMPMID8863798BindingDB,ChEMBL
Ki103.0 nMPMID1495019BindingDB,ChEMBL
Ki126.0 nMPMID1732541, PMID1613750BindingDB,ChEMBL
Ki147.0 nMPMID1738138BindingDB,ChEMBL
Ki633.0 nMPMID1619615BindingDB,ChEMBL

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